2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C24H21N5OS2 — CID 1076856

IUPAC2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C24H21N5OS2/c1-16-10-12-17(13-11-16)25-14-22-26-24(28-27-22)31-15-23(30)29-18-6-2-4-8-20(18)32-21-9-5-3-7-19(21)29/h2-13,25H,14-15H2,1H3,(H,26,27,28)
InChIKeyGNLOAKJGSQIUQP-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.65
Rot. Bonds6

About 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 1076856) has the molecular formula C24H21N5OS2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID1076856
Molecular FormulaC24H21N5OS2
Molecular Weight459.60 g/mol
Exact Mass459.12
IUPAC Name2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(NCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C24H21N5OS2/c1-16-10-12-17(13-11-16)25-14-22-26-24(28-27-22)31-15-23(30)29-18-6-2-4-8-20(18)32-21-9-5-3-7-19(21)29/h2-13,25H,14-15H2,1H3,(H,26,27,28)
InChIKeyGNLOAKJGSQIUQP-UHFFFAOYSA-N
XLogP5.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 1076856) is 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is Cc1ccc(NCc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)n[nH]2)cc1.
What is the InChIKey of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is GNLOAKJGSQIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS2/c1-16-10-12-17(13-11-16)25-14-22-26-24(28-27-22)31-15-23(30)29-18-6-2-4-8-20(18)32-21-9-5-3-7-19(21)29/h2-13,25H,14-15H2,1H3,(H,26,27,28).
What are the key properties of 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 459.60 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1076856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).